Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1195.071869 |
Energy at 298.15K | -1195.072453 |
HF Energy | -1193.690329 |
Nuclear repulsion energy | 351.055616 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1782 | 1707 | ||||
2 | Ag | 1230 | 1178 | ||||
3 | Ag | 646 | 619 | ||||
4 | Ag | 432 | 414 | ||||
5 | Ag | 292 | 279 | ||||
6 | Au | 372 | 357 | ||||
7 | Au | 135 | 130 | ||||
8 | Bg | 553 | 529 | ||||
9 | Bu | 1260 | 1207 | ||||
10 | Bu | 898 | 860 | ||||
11 | Bu | 431 | 413 | ||||
12 | Bu | 177 | 170 |
A | B | C |
---|---|---|
0.14360 | 0.05048 | 0.03735 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.063 | 0.662 | 0.000 |
C2 | 0.063 | -0.662 | 0.000 |
F3 | -1.256 | 1.236 | 0.000 |
F4 | 1.256 | -1.236 | 0.000 |
Cl5 | 1.256 | 1.743 | 0.000 |
Cl6 | -1.256 | -1.743 | 0.000 |
C1 | C2 | F3 | F4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3308 | 1.3234 | 2.3119 | 1.7051 | 2.6845 | C2 | 1.3308 | 2.3119 | 1.3234 | 2.6845 | 1.7051 | F3 | 1.3234 | 2.3119 | 3.5244 | 2.5623 | 2.9788 | F4 | 2.3119 | 1.3234 | 3.5244 | 2.9788 | 2.5623 | Cl5 | 1.7051 | 2.6845 | 2.5623 | 2.9788 | 4.2961 | Cl6 | 2.6845 | 1.7051 | 2.9788 | 2.5623 | 4.2961 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 121.160 | C1 | C2 | Cl6 | 123.848 | |
C2 | C1 | F3 | 121.160 | C2 | C1 | Cl5 | 123.848 | |
F3 | C1 | Cl5 | 114.992 | F4 | C2 | Cl6 | 114.992 |